Diisodityrosine

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  • Identifiers

    CAS number
    175889-19-7

    Molecular formula
    C36H38N4O12

    SMILES
    C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC(C(=O)O)N)OC4=CC=C(C=C4)CC(C(=O)O)N)O)CC(C(=O)O)N

    Safety labels

  • Odor profile

    Fragrance
    Odorless 73.98%
    Savory 33.0%
    Milky 23.77%
    Bitter 21.96%
    Cooling 20.77%
    Meaty 19.13%
    Cooked 18.53%
    Sweet 17.93%
    Balsamic 16.08%
    Dairy 15.64%

     

    Flavor
    Bitter 70.86%
    Odorless 63.41%
    Bland 36.95%
    Mild 33.71%
    Sweet-like 24.07%
    Very mild 22.1%
    Nitrile 20.32%
    Yeast 19.67%
    Cedarleaf 19.3%
    Faint 19.3%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -7.4

    pKa est.
    7.85 (neutral)

    Molecular weight
    718.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    684°C

    Flash point

    • 365.93 ˚C est.

  • Synonyms

    • Diisodityrosine
    • CHEBI:172807
    • DTXSID501104422
    • (I+/-S,I+/-a(2)S)-I+/-,I+/-a(2)-Diamino-5,5a(2)-bis[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-6,6a(2)-dihydroxy[1,1a(2)-biphenyl]-3,3a(2)-dipropanoic acid
    • 175889-19-7
    • 2-amino-3-[4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-3-[4-(2-amino-2-carboxyethyl)phenoxy]-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl]propanoic acid
    • 175889-19-7

  • Applications

    Diisodityrosine, CAS 175889-19-7, is a di-tyrosine derivative that can participate in oxidative coupling reactions, making it a model compound or building block for crosslinked polymer networks and protein-like systems. In polymers/plastics, it is used as a component or precursor to form crosslinks between aromatic tyrosine units, enabling study of crosslinking mechanisms and material durability. In coatings and inks, it can serve as a reference or crosslinking aid to influence network formation and improve mechanical properties. In adhesives, it may function as a crosslinking agent to enhance adhesion and the strength of bonded joints. In biomaterials and analytical research, it is commonly used as a model compound for dityrosine/isodityrosine crosslinks in proteins to emulate oxidative aging and crosslinking, supporting evaluation of material properties and responses. In general industrial manufacturing, it may be evaluated as an intermediate or analytical standard for oxidative crosslinking chemistry of tyrosine-containing systems, aiding material development and property assessment.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.51
    methanol 27.29
    isopropanol 13.91
    water 1.64
    ethyl acetate 5.01
    n-propanol 12.36
    acetone 42.61
    n-butanol 5.98
    acetonitrile 5.65
    DMF 79.37
    toluene 0.87
    isobutanol 3.69
    1,4-dioxane 25.57
    methyl acetate 8.75
    THF 76.68
    2-butanone 16.06
    n-pentanol 3.62
    sec-butanol 6.6
    n-hexane 0.16
    ethylene glycol 21.49
    NMP 56.63
    cyclohexane 0.22
    DMSO 287.05
    n-butyl acetate 1.25
    n-octanol 1.5
    chloroform 2.37
    n-propyl acetate 2.01
    acetic acid 76.62
    dichloromethane 3.12
    cyclohexanone 10.98
    propylene glycol 24.41
    isopropyl acetate 2.63
    DMAc 75.67
    2-ethoxyethanol 30.98
    isopentanol 2.08
    n-heptane 0.16
    ethyl formate 7.32
    1,2-dichloroethane 2.95
    n-hexanol 1.39
    2-methoxyethanol 74.99
    isobutyl acetate 0.5
    tetrachloromethane 0.54
    n-pentyl acetate 1.57
    transcutol 20.9
    n-heptanol 1.62
    ethylbenzene 0.33
    MIBK 1.96
    2-propoxyethanol 14.82
    tert-butanol 7.15
    MTBE 2.6
    2-butoxyethanol 9.39
    propionic acid 11.77
    o-xylene 0.49
    formic acid 60.7
    diethyl ether 4.91
    m-xylene 0.33
    p-xylene 0.37
    chlorobenzene 0.46
    dimethyl carbonate 7.06
    n-octane 0.13
    formamide 67.73
    cyclopentanone 35.35
    2-pentanone 8.5
    anisole 1.32
    cyclopentyl methyl ether 5.59
    gamma-butyrolactone 33.51
    1-methoxy-2-propanol 41.1
    pyridine 11.13
    3-pentanone 5.24
    furfural 19.71
    n-dodecane 0.07
    diethylene glycol 18.52
    diisopropyl ether 0.49
    tert-amyl alcohol 3.94
    acetylacetone 15.59
    n-hexadecane 0.07
    acetophenone 1.79
    methyl propionate 7.44
    isopentyl acetate 0.64
    trichloroethylene 4.2
    n-nonanol 1.51
    cyclohexanol 2.94
    benzyl alcohol 2.56
    2-ethylhexanol 0.42
    isooctanol 0.78
    dipropyl ether 2.14
    1,2-dichlorobenzene 0.27
    ethyl lactate 2.65
    propylene carbonate 5.5
    n-methylformamide 40.18
    2-pentanol 2.68
    n-pentane 0.2
    1-propoxy-2-propanol 7.46
    1-methoxy-2-propyl acetate 3.1
    2-(2-methoxypropoxy) propanol 4.05
    mesitylene 0.16
    ε-caprolactone 8.81
    p-cymene 0.13
    epichlorohydrin 19.97
    1,1,1-trichloroethane 0.96
    2-aminoethanol 24.21
    morpholine-4-carbaldehyde 51.01
    sulfolane 64.18
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 12.65
    n-hexyl acetate 1.61
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 9.49
    sec-butyl acetate 0.87
    tert-butyl acetate 2.12
    decalin 0.04
    glycerin 47.7
    diglyme 16.47
    acrylic acid 14.53
    isopropyl myristate 0.57
    n-butyric acid 9.21
    acetyl acetate 3.28
    di(2-ethylhexyl) phthalate 0.49
    ethyl propionate 1.99
    nitromethane 78.08
    1,2-diethoxyethane 4.69
    benzonitrile 0.85
    trioctyl phosphate 0.58
    1-bromopropane 1.22
    gamma-valerolactone 61.57
    n-decanol 1.06
    triethyl phosphate 0.5
    4-methyl-2-pentanol 0.65
    propionitrile 2.47
    vinylene carbonate 4.36
    1,1,2-trichlorotrifluoroethane 23.27
    DMS 1.55
    cumene 0.15
    2-octanol 0.92
    2-hexanone 3.14
    octyl acetate 1.12
    limonene 0.22
    1,2-dimethoxyethane 27.7
    ethyl orthosilicate 0.5
    tributyl phosphate 0.47
    diacetone alcohol 8.34
    N,N-dimethylaniline 0.99
    acrylonitrile 4.2
    aniline 2.73
    1,3-propanediol 29.21
    bromobenzene 0.29
    dibromomethane 1.57
    1,1,2,2-tetrachloroethane 3.91
    2-methyl-cyclohexyl acetate 0.53
    tetrabutyl urea 1.44
    diisobutyl methanol 0.23
    2-phenylethanol 1.16
    styrene 0.39
    dioctyl adipate 0.97
    dimethyl sulfate 14.99
    ethyl butyrate 1.24
    methyl lactate 11.87
    butyl lactate 2.28
    diethyl carbonate 0.6
    propanediol butyl ether 9.27
    triethyl orthoformate 1.14
    p-tert-butyltoluene 0.13
    methyl 4-tert-butylbenzoate 1.76
    morpholine 36.93
    tert-butylamine 1.68
    n-dodecanol 0.71
    dimethoxymethane 40.31
    ethylene carbonate 3.49
    cyrene 6.44
    2-ethoxyethyl acetate 3.65
    2-ethylhexyl acetate 0.42
    1,2,4-trichlorobenzene 0.5
    4-methylpyridine 4.88
    dibutyl ether 1.33
    2,6-dimethyl-4-heptanol 0.23
    DEF 11.09
    dimethyl isosorbide 4.29
    tetrachloroethylene 2.68
    eugenol 1.83
    triacetin 2.36
    span 80 4.22
    1,4-butanediol 9.83
    1,1-dichloroethane 1.87
    2-methyl-1-pentanol 1.26
    methyl formate 30.89
    2-methyl-1-butanol 2.34
    n-decane 0.13
    butyronitrile 2.16
    3,7-dimethyl-1-octanol 0.5
    1-chlorooctane 0.4
    1-chlorotetradecane 0.15
    n-nonane 0.13
    undecane 0.09
    tert-butylcyclohexane 0.03
    cyclooctane 0.08
    cyclopentanol 9.31
    tetrahydropyran 10.14
    tert-amyl methyl ether 1.97
    2,5,8-trioxanonane 10.12
    1-hexene 0.54
    2-isopropoxyethanol 10.39
    2,2,2-trifluoroethanol 22.27
    methyl butyrate 2.99

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction